| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5394937 | Computational and Theoretical Chemistry | 2011 | 9 Pages |
Abstract
⺠The reaction pathway of the formation of four quaternary ammonium salts was investigated at the DFT level. ⺠Structures were optimized in the vacuum, single point PCM calculations were done in chloroform, ethanol and water. ⺠B3LYP/6-31 + G** activation barrier increases when a hydrogen atom in the methyl group is replaced by a tetrahydrofuran ring. ⺠A differentiation of barriers relative to the bifurcation occurring at a γ carbon is observed. ⺠MPW1K/6-31 + G** level activation barriers are at least 4 kcal molâ1 higher than those from B3LYP/6-31 + G**.
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Authors
Andrzej Nowacki, Barbara Dmochowska, Ewa JÄ
czkowska, Karol Sikora, Andrzej WiÅniewski,